CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12001_p0 (9731)

Formula C₂₇H₃₂F₂N₈

MW 506.6

InChIKey UZWDCWONPYILKI-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 4.8857

PSA 75

MR 149.172

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.35293

PM7_Total_Energy_ev -6167.25516

PM7_Electronic_Energy_ev -58394.9744

PM7_Dipole_Debye 9.20429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 495.15

PM7_COSMO_Volue_cubic_ang 612.71

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.179490416990417

OPENEYE_Name ~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridyl]-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-amine

SMILES c1cc(ncc1CN2CCN(CC2)CC)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F

InChI 1/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/f/h33H

InChI_3D 1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)

AuxInfo 1/1/N:22,23,24,21,26,1,2,19,20,17,18,4,3,5,6,25,27,15,8,7,11,12,10,14,13,9,16,36,37,28,29,30,35,31,34,33,32/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;;s3d9;d4s9;d6;s7s12;s2;;;;;s17;s18;s15;;;;s8;s22;s23s24;s5d14;s6d16;s9d15;d13s16;s10s15s27;s17s18s25;s19s20s26;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;/rC:-2.5791,-1.5016,0;-2.585,-.5016,0;.868,1.5137,0;;-4.3142,-1.5167,0;-1.7395,3.0033,0;0,1.0058,0;-3.4393,-2.0117,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8676,2.5033,0;-.8675,1.5033,0;-3.4599,-.0066,0;3.2858,.5022,0;-2.6025,1.4984,0;-4.2812,-4.518,0;-2.5464,-4.5003,0;-4.2709,-5.523,0;-2.5362,-5.5053,0;4.2858,.5023,0;-3.378,-8.0216,0;3.3119,3.2189,0;2.0518,2.5769,0;-3.4291,-3.0116,0;-3.3882,-7.0216,0;3.0029,2.2678,0;-4.3289,-.5117,0;-2.6113,2.5033,0;2.6938,-.3126,0;-1.7306,.9984,0;2.6938,1.3168,0;-3.4189,-4.0116,0;-3.3984,-6.0217,0;-3.4657,.9934,0;.8674,-1.4979,0;-.0024,3.0046,0;-2.1439,-1.7478,0;-2.1538,-.2484,0;.868,2.0137,0;-.4327,-.2506,0;-4.7442,-1.7717,0;-1.7395,3.5033,0;-4.4561,-4.0496,0;-4.7727,-4.6094,0;-2.0531,-4.5816,0;-2.3811,-4.0284,0;-4.764,-5.4403,0;-4.4389,-5.994,0;-2.3586,-5.9727,0;-2.0449,-5.4125,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.8779,-8.0267,0;-2.878,-8.0164,0;-3.3729,-8.5215,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;-3.9291,-3.0167,0;-2.9291,-3.0065,0;-2.8882,-7.0165,0;-3.8881,-7.0267,0;3.4784,2.1133,0;-3.9001,1.2409,0;

Duplicates DB12001_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p0.sdf

Formula	C₂₇H₃₂F₂N₈
MW	506.6
InChIKey	UZWDCWONPYILKI-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	4.8857
PSA	75
MR	149.172
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.35293
PM7_Total_Energy_ev	-6167.25516
PM7_Electronic_Energy_ev	-58394.9744
PM7_Dipole_Debye	9.20429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	495.15
PM7_COSMO_Volue_cubic_ang	612.71
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.179490416990417
OPENEYE_Name	~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridyl]-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-amine
SMILES	c1cc(ncc1CN2CCN(CC2)CC)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
InChI	1/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/f/h33H
InChI_3D	1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
AuxInfo	1/1/N:22,23,24,21,26,1,2,19,20,17,18,4,3,5,6,25,27,15,8,7,11,12,10,14,13,9,16,36,37,28,29,30,35,31,34,33,32/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;;s3d9;d4s9;d6;s7s12;s2;;;;;s17;s18;s15;;;;s8;s22;s23s24;s5d14;s6d16;s9d15;d13s16;s10s15s27;s17s18s25;s19s20s26;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;/rC:-2.5791,-1.5016,0;-2.585,-.5016,0;.868,1.5137,0;;-4.3142,-1.5167,0;-1.7395,3.0033,0;0,1.0058,0;-3.4393,-2.0117,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8676,2.5033,0;-.8675,1.5033,0;-3.4599,-.0066,0;3.2858,.5022,0;-2.6025,1.4984,0;-4.2812,-4.518,0;-2.5464,-4.5003,0;-4.2709,-5.523,0;-2.5362,-5.5053,0;4.2858,.5023,0;-3.378,-8.0216,0;3.3119,3.2189,0;2.0518,2.5769,0;-3.4291,-3.0116,0;-3.3882,-7.0216,0;3.0029,2.2678,0;-4.3289,-.5117,0;-2.6113,2.5033,0;2.6938,-.3126,0;-1.7306,.9984,0;2.6938,1.3168,0;-3.4189,-4.0116,0;-3.3984,-6.0217,0;-3.4657,.9934,0;.8674,-1.4979,0;-.0024,3.0046,0;-2.1439,-1.7478,0;-2.1538,-.2484,0;.868,2.0137,0;-.4327,-.2506,0;-4.7442,-1.7717,0;-1.7395,3.5033,0;-4.4561,-4.0496,0;-4.7727,-4.6094,0;-2.0531,-4.5816,0;-2.3811,-4.0284,0;-4.764,-5.4403,0;-4.4389,-5.994,0;-2.3586,-5.9727,0;-2.0449,-5.4125,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.8779,-8.0267,0;-2.878,-8.0164,0;-3.3729,-8.5215,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;-3.9291,-3.0167,0;-2.9291,-3.0065,0;-2.8882,-7.0165,0;-3.8881,-7.0267,0;3.4784,2.1133,0;-3.9001,1.2409,0;
Duplicates	DB12001_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p0.sdf